Gaussian 16 GINC-IRENE6276 PENASFRA h_dibenzofuran ES64L-G16RevC.02 28-Feb-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 208.96689999999995 0 1 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;/rC:2.11,2.1627,.1872;1.9198,2.5401,-1.1464;1.6248,3.1197,1.0325;1.2681,3.8351,-1.1053;1.1247,4.126,.2485;.7793,4.7162,-2.0712;.5092,5.2881,.7361;.1593,5.8678,-1.6225;.8742,4.5008,-3.1286;.0323,6.1509,-.2563;-.2364,6.5803,-2.3376;-.4524,7.0743,.0324;2.3417,1.6893,-2.1633;2.2103,1.9611,-3.2048;2.9309,.4832,-1.81;3.2683,-.198,-2.5825;3.0875,.1328,-.4671;2.6932,.9601,.5967;3.5488,-.8217,-.2381;2.9509,.5529,2.0917;.3481,5.5111,2.1084;1.5533,5.43,2.9269;2.2041,6.3057,2.7781;1.265,5.3887,3.9794;2.1154,4.5288,2.6959;-.5061,6.617,2.4929;-.6796,6.5619,3.5691;-.0647,7.6021,2.2695;-1.4723,6.5431,1.9905;2.9266,1.3607,2.9516;3.2003,-.5651,2.3751; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_dibenzofuran.log nprocshared=128 mem=30GB chk=h_dibenzofuran.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 h_dibenzofuran Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 22 22 22 26 26 26 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 22 26 23 24 25 27 28 29 1.3989 1.3659 1.3979 1.4503 1.3914 1.3703 1.3921 1.3958 1.4025 1.3827 1.0833 1.3989 1.3996 1.401 1.0842 1.0821 1.0843 1.3881 1.0839 1.3966 1.4041 1.0846 1.5708 1.18 1.18 1.4591 1.4493 1.1012 1.092 1.087 1.0915 1.1024 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 30 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 31 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 110.653 124.6128 124.7236 105.9605 119.3805 134.6584 106.8614 105.0956 134.5436 120.3266 111.4279 124.731 123.8169 117.2734 121.2849 121.4392 114.4546 121.5664 123.9232 121.6962 119.7995 118.503 122.4288 119.322 118.2491 120.7981 118.2896 120.9121 119.7902 120.6879 119.5209 123.3095 118.1355 118.5505 113.7095 124.768 121.4873 120.8465 120.5853 118.5503 116.4928 116.7135 112.3607 111.6029 108.9452 110.7332 108.4461 108.9598 108.0601 108.4633 113.0863 110.3646 107.9691 108.0476 108.7634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 7 7 7 26 26 26 7 7 7 22 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 30 31 23 24 25 23 24 25 27 28 29 27 28 29 0.1509 -179.5951 179.0151 -0.7309 -0.3477 -179.2104 0.0522 177.9134 178.7591 -3.3797 0.1021 -177.6775 179.7909 2.0113 -179.6819 0.504 0.6615 -179.1527 0.4209 178.6864 -0.324 -178.6082 177.8427 -0.4415 177.5301 -1.8986 0.014 -179.4148 -177.7311 -0.3476 0.3254 177.7089 0.4963 -179.9372 179.9241 -0.5094 0.198 -179.6844 -177.1154 3.0023 54.1152 -169.2749 -128.7553 7.8546 -0.6235 179.2601 179.8046 -0.3118 179.9869 0.3563 0.1729 -179.4576 -1.0945 179.6992 179.274 0.0676 0.8561 -177.0837 -179.9407 2.1196 -16.4379 165.1208 161.2657 -17.1757 73.375 -166.9068 -48.1951 -65.0551 54.6631 173.3748 170.0918 -70.1804 51.9061 -51.5763 68.1516 -169.762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00506 0.00878 0.00949 0.01089 0.01699 0.01816 0.01912 0.01969 0.01988 0.02035 0.02058 0.02089 0.02098 0.02125 0.02135 0.02178 0.02187 0.02192 0.02200 0.02220 0.02245 0.02295 0.02564 0.05095 0.07202 0.07276 0.07606 0.07710 0.14625 0.15965 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16050 0.16142 0.20635 0.21515 0.21979 0.22102 0.22812 0.23490 0.24164 0.24712 0.24921 0.25009 0.25116 0.26065 0.26158 0.27220 0.33417 0.33544 0.33557 0.34587 0.34637 0.34646 0.35463 0.35475 0.35493 0.35519 0.35538 0.35605 0.35892 0.36994 0.37378 0.38238 0.39679 0.41461 0.42359 0.43344 0.44180 0.45093 0.45675 0.45887 0.46128 0.46474 0.46938 0.47740 0.48545 0.49163 0.49397 -1.16109196e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.64248 2.56836 2.64492 2.74135 2.62946 2.59458 2.63137 2.63733 2.65019 2.61296 2.04689 2.64428 2.64240 2.64715 2.04871 2.04472 2.04934 2.62843 2.04762 2.63437 2.65986 2.05053 2.90358 2.25548 2.26078 2.75807 2.73898 2.08068 2.06331 2.05468 2.06251 2.08304 2.06254 1.93762 2.16837 2.17719 1.84672 2.07966 2.35681 1.86308 1.83306 2.34925 2.10041 1.94425 2.17666 2.16194 2.04577 2.11734 2.12003 1.99594 2.12333 2.16300 2.12460 2.09056 2.06798 2.13761 2.08202 2.06355 2.10456 2.07401 2.10461 2.08923 2.10388 2.09008 2.14403 2.07897 2.06019 1.99642 2.16373 2.12303 2.11822 2.07450 2.09046 2.03573 2.03752 1.96185 1.94691 1.90030 1.93453 1.89278 1.90144 1.88646 1.89284 1.97357 1.92630 1.88475 1.88544 1.89857 0.00129 -3.13732 -3.14089 0.00368 -0.00694 3.13524 -0.00323 3.13407 3.13770 -0.00819 0.00476 -3.10259 -3.14051 0.03532 3.13982 -0.00200 0.00228 -3.13954 0.01025 3.12495 -0.00933 -3.12429 3.10402 -0.01094 3.10368 -0.02828 0.00040 -3.13156 -3.10189 -0.00449 0.00955 3.10695 0.01059 -3.14019 -3.14065 -0.00825 0.00177 -3.13637 -3.09448 0.05056 0.93632 -2.95740 -2.25380 0.13566 -0.01204 3.12615 3.13863 -0.00637 3.14151 0.00024 -0.00031 -3.14158 0.00008 -3.14051 -3.14119 0.00140 0.00131 -3.13610 -3.14127 0.00451 -0.00839 3.13691 3.12861 -0.00928 1.28001 -2.91497 -0.84210 -1.14084 0.94737 3.02023 2.96712 -1.22625 0.90489 -0.89602 1.19381 -2.95825 -0.00001 0.00005 -0.00003 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00005 0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00003 0.00002 0.00005 0.00003 0.00000 -0.00001 -0.00004 -0.00024 -0.00003 -0.00023 -0.00006 -0.00003 -0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00006 0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00008 -0.00003 -0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00002 -0.00001 -0.00003 -0.00005 -0.00006 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00004 -0.00001 -0.00005 0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00021 0.00002 0.00021 0.00011 0.00017 -0.00011 -0.00005 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 -0.00003 0.00010 -0.00008 -0.00003 0.00004 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00004 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00007 0.00000 -0.00002 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-0.00001 0.00005 -0.00006 -0.00028 -0.00013 -0.00035 -0.00002 0.00005 0.00012 0.00019 0.00006 0.00032 -0.00009 0.00017 -0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00005 -0.00001 -0.00005 0.00007 0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00005 -0.00002 0.00002 -0.00004 -0.00056 -0.00030 -0.00053 -0.00027 -0.00003 0.00004 -0.00004 0.00003 0.00005 -0.00029 0.00031 -0.00002 0.00008 -0.00007 -0.00026 -0.00041 0.00009 0.00032 0.00024 0.00046 -0.00017 -0.00015 -0.00041 -0.00040 0.00013 0.00014 0.00015 -0.00014 -0.00012 -0.00012 0.00015 0.00014 0.00015 0.00038 0.00037 0.00038 2.64244 2.56848 2.64485 2.74132 2.62951 2.59458 2.63137 2.63732 2.65018 2.61295 2.04689 2.64431 2.64237 2.64715 2.04871 2.04471 2.04933 2.62840 2.04763 2.63446 2.65987 2.05051 2.90342 2.25561 2.26081 2.75804 2.73898 2.08069 2.06330 2.05469 2.06251 2.08304 2.06255 1.93762 2.16838 2.17719 1.84676 2.07967 2.35675 1.86299 1.83301 2.34923 2.10047 1.94434 2.17662 2.16190 2.04574 2.11736 2.12004 1.99594 2.12330 2.16303 2.12460 2.09056 2.06799 2.13763 2.08201 2.06354 2.10456 2.07399 2.10463 2.08929 2.10388 2.09001 2.14398 2.07883 2.06037 1.99646 2.16377 2.12294 2.11806 2.07469 2.09042 2.03575 2.03763 1.96191 1.94692 1.90031 1.93451 1.89278 1.90142 1.88647 1.89284 1.97357 1.92632 1.88474 1.88543 1.89857 0.00131 -3.13741 -3.14093 0.00353 -0.00695 3.13529 -0.00328 3.13379 3.13757 -0.00854 0.00474 -3.10254 -3.14040 0.03550 3.13987 -0.00168 0.00219 -3.13936 0.01025 3.12495 -0.00932 -3.12428 3.10397 -0.01099 3.10367 -0.02833 0.00047 -3.13153 -3.10190 -0.00447 0.00954 3.10696 0.01056 -3.14021 -3.14064 -0.00823 0.00182 -3.13639 -3.09446 0.05051 0.93576 -2.95770 -2.25433 0.13539 -0.01206 3.12618 3.13859 -0.00635 3.14156 -0.00005 0.00001 3.14158 0.00016 -3.14058 -3.14145 0.00099 0.00141 -3.13578 -3.14103 0.00497 -0.00856 3.13675 3.12819 -0.00968 1.28014 -2.91483 -0.84195 -1.14097 0.94724 3.02012 2.96726 -1.22611 0.90503 -0.89564 1.19418 -2.95787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.001608 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.803440e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 22 22 22 26 26 26 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 22 26 23 24 25 27 28 29 1.3983 1.3591 1.3996 1.4507 1.3915 1.373 1.3925 1.3956 1.4024 1.3827 1.0832 1.3993 1.3983 1.4008 1.0841 1.082 1.0845 1.3909 1.0836 1.394 1.4075 1.0851 1.5365 1.1935 1.1964 1.4595 1.4494 1.1011 1.0919 1.0873 1.0914 1.1023 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 30 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 31 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 111.0172 124.2387 124.7441 105.8092 119.1555 135.035 106.7465 105.0264 134.6023 120.3445 111.3975 124.7136 123.8698 117.2142 121.3146 121.4688 114.3588 121.658 123.931 121.7308 119.7803 118.4868 122.4762 119.2909 118.2327 120.5824 118.832 120.5856 119.7043 120.5432 119.7525 122.8438 119.1162 118.0399 114.3864 123.9723 121.6408 121.3649 118.8601 119.7746 116.6387 116.7415 112.4056 111.5495 108.8794 110.8403 108.4485 108.9442 108.0859 108.4515 113.0771 110.369 107.9883 108.0277 108.7802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 7 7 7 26 26 26 7 7 7 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 30 31 23 24 25 23 24 25 27 28 29 27 28 0.074 -179.7553 -179.9597 0.211 -0.3977 179.6362 -0.1848 179.569 179.777 -0.4693 0.2728 -177.7656 -179.9382 2.0234 179.8982 -0.1147 0.1307 -179.8823 0.5875 179.0465 -0.5343 -179.0088 177.8474 -0.6271 177.8276 -1.6205 0.023 -179.4251 -177.725 -0.2571 0.5469 178.0149 0.6069 -179.9196 -179.9459 -0.4724 0.1017 -179.701 -177.3006 2.8967 53.6472 -169.4467 -129.1331 7.773 -0.6897 179.1149 179.8302 -0.3652 179.9954 0.0137 -0.0176 180.0008 0.0048 -179.9382 -179.9768 0.0802 0.0751 -179.6851 -179.9813 0.2585 -0.4807 179.7315 179.2559 -0.5319 73.3392 -167.0156 -48.2491 -65.3651 54.2801 173.0467 170.0032 -70.2587 51.8462 -51.338 68.4001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 5 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.96689999999995 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;/rC:2.11,2.1627,.1872;1.9198,2.5401,-1.1464;1.6248,3.1196,1.0325;1.2681,3.8351,-1.1053;1.1247,4.126,.2485;.7793,4.7162,-2.0712;.5092,5.2881,.7362;.1593,5.8678,-1.6225;.8742,4.5008,-3.1286;.0323,6.1509,-.2563;-.2364,6.5802,-2.3376;-.4524,7.0743,.0324;2.3417,1.6894,-2.1633;2.2103,1.9611,-3.2048;2.9309,.4832,-1.81;3.2683,-.198,-2.5825;3.0876,.1328,-.4671;2.6932,.9601,.5967;3.5488,-.8217,-.2381;2.9509,.5529,2.0917;.3481,5.5111,2.1084;1.5533,5.43,2.9269;2.2041,6.3057,2.7781;1.2649,5.3887,3.9794;2.1154,4.5288,2.6959;-.5061,6.617,2.4929;-.6796,6.5619,3.5691;-.0647,7.6021,2.2695;-1.4723,6.5431,1.9905;2.9266,1.3607,2.9516;3.2003,-.5651,2.3751; 0.000000 1.398910 0.000000 1.365855 2.273840 0.000000 2.275080 1.450277 2.282413 0.000000 2.197489 2.256736 1.370275 1.392109 0.000000 3.659403 2.625163 3.591240 1.395806 2.418369 0.000000 3.554088 3.617331 2.456536 2.465420 1.402525 2.877740 0.000000 4.561526 3.794672 4.092589 2.372532 2.732462 1.382700 2.453966 0.000000 4.241270 2.977763 4.448144 2.166119 3.407020 1.083254 3.960978 2.155876 0.000000 4.518764 4.170509 3.658693 2.758887 2.355523 2.431147 1.398918 1.401045 3.417859 0.000000 5.603048 4.731905 5.176606 3.364222 3.816185 2.139459 3.416623 1.084174 2.486585 2.141981 0.000000 5.541926 5.251267 4.577576 3.840223 3.350549 3.391628 2.147187 2.137489 4.286578 1.082061 2.430568 0.000000 2.408906 1.391402 3.573940 2.622213 3.638017 3.407534 4.971512 4.744942 3.315076 5.373634 5.531520 6.451817 0.000000 3.399439 2.157927 4.431644 2.967659 4.217830 3.305010 5.430774 4.687426 2.870738 5.567030 5.298556 6.611658 1.084299 0.000000 2.735601 2.386111 4.091010 3.807404 4.557371 4.755608 5.952670 6.058918 4.702148 6.552800 6.890866 7.634373 1.388103 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0.01249 0.00522 1.10445 0.88467 0.17713 0.22324 0.23407 0.75967 0.44147 0.51344 0.52723 0.46146 0.30454 0.19434 0.23852 0.09656 0.02556 -0.18780 0.21396 0.01616 0.00772 0.01657 0.01041 0.00929 0.27128 0.49469 0.02751 -0.01563 0.00535 0.00501 0.01431 1.10437 0.88475 0.18521 0.22112 0.23440 0.75132 0.45995 0.50800 0.52659 0.44536 0.34421 0.23354 0.20250 0.08979 0.01180 -0.02625 0.05727 0.01349 0.00967 0.01942 0.00717 0.00717 0.27207 0.49288 0.02145 -0.04631 0.00666 0.00861 0.00946 1.10452 0.88465 0.17229 0.21753 0.23912 0.76373 0.43038 0.50380 0.53589 0.46081 0.33076 0.28278 0.14331 -0.10053 0.04053 0.10756 0.03232 0.01896 0.01332 0.01663 0.00517 0.00647 1.10436 0.88481 0.18195 0.21316 0.24486 0.74596 0.46132 0.50265 0.56412 0.47792 0.35550 0.21957 0.17984 0.07643 -0.05683 -0.12537 -0.23813 0.01470 0.00599 0.01567 0.00950 0.00925 0.27262 0.48770 0.02673 -0.06687 0.00720 0.01234 0.00477 1.13284 0.85389 0.06011 0.17773 0.21670 0.67499 0.13622 0.35520 0.43247 0.47954 0.08931 0.23092 0.13544 0.10724 0.00415 0.02323 0.01347 0.01759 0.01183 0.01919 0.00338 0.00519 1.09531 0.89604 0.25821 0.29584 0.24022 0.83755 0.59822 0.65910 0.56550 0.70344 0.39505 0.50382 0.32618 -0.28763 -0.03999 -0.09186 -0.07584 0.01032 0.00823 0.00496 0.00620 0.00528 1.10436 0.88494 0.19658 0.22803 0.21180 0.73657 0.48152 0.53495 0.50622 0.50820 0.21670 0.36177 0.28988 0.13743 -0.00880 -0.00185 0.00220 0.01713 0.01393 0.00394 0.00948 0.02015 0.27173 0.48520 0.06419 -0.01418 0.00682 0.00971 0.00414 0.27333 0.48413 0.06062 -0.00677 0.00397 0.00517 0.01236 0.27259 0.46670 0.04743 0.03644 0.00621 0.01228 0.00506 1.10435 0.88492 0.21220 0.20066 0.22438 0.73749 0.50700 0.49015 0.52777 0.49095 0.27681 0.23165 0.35794 0.06846 -0.02354 -0.01698 0.04034 0.01550 0.00900 0.00606 0.02046 0.01510 0.27306 0.48084 0.05049 -0.00892 0.00459 0.00394 0.01299 0.27170 0.48050 0.06422 0.00076 0.00521 0.01074 0.00489 0.27297 0.47782 0.05836 0.00389 0.01120 0.00388 0.00660 0.26345 0.55440 0.18296 0.01018 0.00160 0.00516 0.00717 0.26324 0.55822 0.18279 -0.03780 0.00247 0.00841 0.00292 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C O C C C C C H C H H C H C H C C H B N C H H H C H H H H H -1.368357 1.236982 0.028339 1.371577 -1.243700 -0.374745 -0.429874 -0.378005 0.174547 0.415362 0.237321 0.195670 -0.272655 0.197484 -0.290854 0.235186 -0.209993 0.152779 0.255521 -0.180607 0.085846 -0.455125 0.172395 0.167193 0.153271 -0.380683 0.182996 0.162006 0.165291 -0.024919 0.019750 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 55 56 57 58 59 60 61 62 63 64 O O O O O V V V V V -0.387846 -0.362527 -0.328335 -0.306286 -0.279141 -0.016754 0.031693 0.039533 0.044962 0.050258 1.158278 1.179999 1.434656 1.247450 1.544954 0.967078 1.226445 0.155617 0.144542 0.133825 6.937695179916D+02 -0.1759 1.5565 -1.0593 1.8909 -102.1764 -81.1759 -91.3882 -4.9834 -3.9348 5.5630 -10.5963 10.4043 0.1920 -4.9834 -3.9348 5.5630 -451.5397 -902.2215 -76.7764 -177.7698 -368.0138 -24.1511 -138.8823 -303.3785 28.5643 7.0826 -2271.1786 -9400.4989 -1768.3992 -864.5858 -1.4916 -1061.0794 -160.9367 -60.3705 -467.0029 -2172.4658 -682.8027 -1795.9268 -118.7552 39.2741 -248.1305 0 -696.6687244 7.579E-9 2.243E-5 -7.8780618,7.7353329,0.142729,-3.7050113,-2.9253949,4.1359246 C01 [X(C14H14B1N1O1)] -0.0691942 0.6123656 -0.4167492 0.000027690 -0.000041240 -0.000040756 -0.000024946 0.000007235 0.000042041 -0.000018017 0.000045459 0.000068710 0.000001616 0.000025392 -0.000008840 0.000013961 -0.000025160 -0.000010211 -0.000002171 -0.000014060 -0.000007656 0.000003218 -0.000019594 0.000024163 -0.000000396 0.000001558 0.000001210 -0.000000475 0.000000290 -0.000001472 -0.000001161 0.000005828 -0.000016361 0.000000342 -0.000001282 -0.000000726 0.000002487 -0.000005347 -0.000004185 0.000029408 -0.000006633 -0.000020944 -0.000005117 -0.000003916 0.000005091 -0.000037067 0.000012273 -0.000040620 0.000013033 -0.000003514 0.000004280 0.000024951 -0.000027889 0.000069806 -0.000030811 0.000053641 0.000035589 -0.000012165 -0.000002447 -0.000022845 0.000016990 -0.000027756 -0.000091802 0.000014340 0.000018817 -0.000019664 -0.000019239 -0.000012103 -0.000003960 0.000004288 -0.000000237 -0.000001058 0.000001693 0.000001135 -0.000002204 0.000003479 -0.000006296 -0.000006471 0.000001016 -0.000003022 0.000010276 0.000003507 0.000004248 -0.000001524 -0.000000738 0.000001701 -0.000001820 -0.000001379 0.000001120 0.000003956 -0.000012394 0.000028213 0.000022516 0.000004057 -0.000006413 0.000015482 208.96689999999995 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;/rC:2.0982,2.1624,.1901;1.9097,2.5351,-1.1445;1.6176,3.1131,1.0341;1.2571,3.83,-1.1048;1.1174,4.1226,.2493;.769,4.7114,-2.0706;.51,5.2882,.7385;.1536,5.8649,-1.6206;.8609,4.4951,-3.128;.0327,6.1507,-.2546;-.2419,6.5781,-2.335;-.4464,7.0768,.0342;2.337,1.6784,-2.1543;2.2009,1.9435,-3.197;2.9419,.4763,-1.8028;3.2799,-.2015,-2.5777;3.1163,.1364,-.4621;2.702,.9668,.5961;3.592,-.8069,-.2141;2.9145,.5677,2.0646;.3578,5.5164,2.1096;1.5638,5.4233,2.9264;2.2243,6.2907,2.7726;1.2759,5.3906,3.9791;2.1158,4.5146,2.699;-.4864,6.6295,2.4957;-.6555,6.5775,3.5727;-.0384,7.6107,2.2685;-1.4554,6.562,1.998;2.573,1.2817,2.958;3.4374,-.4804,2.3083; Gaussian 16 GINC-IRENE6276 PENASFRA h_dibenzofuran ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.96689999999995 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;/rC:2.0982,2.1624,.1901;1.9097,2.5351,-1.1445;1.6176,3.1131,1.0341;1.2571,3.83,-1.1048;1.1174,4.1226,.2493;.769,4.7114,-2.0706;.51,5.2882,.7385;.1536,5.8649,-1.6206;.8609,4.4951,-3.128;.0327,6.1506,-.2546;-.2419,6.5781,-2.335;-.4464,7.0768,.0342;2.337,1.6784,-2.1543;2.2009,1.9435,-3.197;2.9419,.4763,-1.8028;3.2799,-.2015,-2.5777;3.1163,.1364,-.4621;2.702,.9668,.5961;3.592,-.8069,-.2142;2.9145,.5677,2.0646;.3578,5.5164,2.1096;1.5638,5.4233,2.9264;2.2243,6.2907,2.7726;1.2759,5.3906,3.9791;2.1158,4.5146,2.699;-.4864,6.6295,2.4957;-.6555,6.5775,3.5727;-.0384,7.6107,2.2685;-1.4554,6.562,1.998;2.573,1.2817,2.958;3.4374,-.4804,2.3083; h_dibenzofuran Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 22 22 22 26 26 26 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 22 26 23 24 25 27 28 29 1.3983 1.3591 1.3996 1.4507 1.3915 1.373 1.3925 1.3956 1.4024 1.3827 1.0832 1.3993 1.3983 1.4008 1.0841 1.082 1.0845 1.3909 1.0836 1.394 1.4075 1.0851 1.5365 1.1935 1.1964 1.4595 1.4494 1.1011 1.0919 1.0873 1.0914 1.1023 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 30 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 31 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 111.0172 124.2387 124.7441 105.8092 119.1555 135.035 106.7465 105.0264 134.6023 120.3445 111.3975 124.7136 123.8698 117.2142 121.3146 121.4688 114.3588 121.658 123.931 121.7308 119.7803 118.4868 122.4762 119.2909 118.2327 120.5824 118.832 120.5856 119.7043 120.5432 119.7525 122.8438 119.1162 118.0399 114.3864 123.9723 121.6408 121.3649 118.8601 119.7746 116.6387 116.7415 112.4056 111.5495 108.8794 110.8403 108.4485 108.9442 108.0859 108.4515 113.0771 110.369 107.9883 108.0277 108.7802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 7 7 7 26 26 26 7 7 7 22 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 30 31 23 24 25 23 24 25 27 28 29 27 28 29 0.074 -179.7553 -179.9597 0.211 -0.3977 179.6362 -0.1848 179.569 179.777 -0.4693 0.2728 -177.7656 -179.9382 2.0234 179.8982 -0.1147 0.1307 -179.8823 0.5875 179.0465 -0.5343 -179.0088 177.8474 -0.6271 177.8276 -1.6205 0.023 -179.4251 -177.725 -0.2571 0.5469 178.0149 0.6069 -179.9196 -179.9459 -0.4724 0.1017 -179.701 -177.3006 2.8967 53.6472 -169.4467 -129.1331 7.773 -0.6897 179.1149 179.8302 -0.3652 179.9954 0.0137 -0.0176 -179.9992 0.0048 -179.9382 -179.9768 0.0802 0.0751 -179.6851 -179.9813 0.2585 -0.4807 179.7315 179.2559 -0.5319 73.3392 -167.0156 -48.2491 -65.3651 54.2801 173.0467 170.0032 -70.2587 51.8462 -51.338 68.4001 -169.495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00260 0.00428 0.00551 0.00938 0.00954 0.01055 0.01305 0.01417 0.01660 0.01743 0.01781 0.01865 0.01940 0.02132 0.02199 0.02372 0.02458 0.02636 0.02802 0.02830 0.02989 0.03129 0.03268 0.05168 0.06159 0.06197 0.06272 0.06285 0.08562 0.09663 0.10978 0.11187 0.11788 0.12040 0.12293 0.12374 0.12716 0.13326 0.14568 0.15735 0.16375 0.16664 0.17106 0.17659 0.17785 0.18999 0.19396 0.19529 0.19900 0.19936 0.21771 0.22537 0.23785 0.24194 0.25055 0.26159 0.26714 0.27919 0.30194 0.31296 0.31462 0.32373 0.34077 0.34307 0.34405 0.35009 0.35866 0.35935 0.36086 0.36196 0.36324 0.36412 0.36696 0.37602 0.38277 0.38625 0.39162 0.40445 0.41728 0.43815 0.45139 0.46683 0.47015 0.48199 0.49196 0.50705 0.52311 Angle between quadratic step and forces= 72.86 degrees. 1 2 0.00088374 0.00000059 0.00000033 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.64248 2.56836 2.64492 2.74135 2.62946 2.59458 2.63137 2.63733 2.65019 2.61296 2.04689 2.64428 2.64240 2.64715 2.04871 2.04472 2.04934 2.62843 2.04762 2.63437 2.65986 2.05053 2.90358 2.25548 2.26078 2.75807 2.73898 2.08068 2.06331 2.05468 2.06251 2.08304 2.06254 1.93762 2.16837 2.17719 1.84672 2.07966 2.35681 1.86308 1.83306 2.34925 2.10041 1.94425 2.17666 2.16194 2.04577 2.11734 2.12003 1.99594 2.12333 2.16300 2.12460 2.09056 2.06798 2.13761 2.08202 2.06355 2.10456 2.07401 2.10461 2.08923 2.10388 2.09008 2.14403 2.07897 2.06019 1.99642 2.16373 2.12303 2.11822 2.07450 2.09046 2.03573 2.03752 1.96185 1.94691 1.90030 1.93453 1.89278 1.90144 1.88646 1.89284 1.97357 1.92630 1.88475 1.88544 1.89857 0.00129 -3.13732 -3.14089 0.00368 -0.00694 3.13524 -0.00323 3.13407 3.13770 -0.00819 0.00476 -3.10259 -3.14051 0.03532 3.13982 -0.00200 0.00228 -3.13954 0.01025 3.12495 -0.00933 -3.12429 3.10402 -0.01094 3.10368 -0.02828 0.00040 -3.13156 -3.10189 -0.00449 0.00955 3.10695 0.01059 -3.14019 -3.14065 -0.00825 0.00177 -3.13637 -3.09448 0.05056 0.93632 -2.95740 -2.25380 0.13566 -0.01204 3.12615 3.13863 -0.00637 3.14151 0.00024 -0.00031 -3.14158 0.00008 -3.14051 -3.14119 0.00140 0.00131 -3.13610 -3.14127 0.00451 -0.00839 3.13691 3.12861 -0.00928 1.28001 -2.91497 -0.84210 -1.14084 0.94737 3.02023 2.96712 -1.22625 0.90489 -0.89602 1.19381 -2.95825 -0.00001 0.00005 -0.00003 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00005 0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 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-0.00043 -0.00004 0.00015 0.00017 0.00037 0.00009 0.00031 -0.00015 0.00007 0.00001 -0.00006 0.00002 0.00008 -0.00014 -0.00008 -0.00013 -0.00019 0.00009 0.00004 0.00008 0.00009 0.00002 0.00002 -0.00004 -0.00003 0.00002 0.00002 0.00004 0.00001 0.00003 -0.00000 -0.00174 -0.00088 -0.00173 -0.00087 -0.00003 0.00000 -0.00003 -0.00000 0.00010 -0.00024 0.00032 -0.00002 0.00001 -0.00008 -0.00033 -0.00042 0.00014 0.00045 0.00023 0.00055 -0.00005 0.00005 -0.00040 -0.00030 0.00060 0.00060 0.00063 -0.00024 -0.00024 -0.00020 0.00056 0.00055 0.00057 0.00144 0.00143 0.00145 -0.00008 0.00015 -0.00007 -0.00003 0.00007 0.00003 -0.00000 -0.00002 0.00003 -0.00000 -0.00000 0.00009 -0.00017 -0.00002 -0.00000 -0.00002 -0.00001 -0.00005 0.00001 0.00011 0.00001 -0.00003 -0.00018 0.00018 0.00003 -0.00006 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00006 0.00001 -0.00007 -0.00008 -0.00004 -0.00009 0.00012 0.00006 -0.00002 -0.00005 -0.00008 0.00004 0.00004 -0.00007 0.00014 -0.00008 0.00001 0.00001 -0.00002 0.00006 -0.00001 -0.00005 -0.00001 -0.00002 0.00003 0.00008 0.00001 -0.00009 -0.00005 -0.00017 0.00022 0.00003 0.00007 -0.00010 -0.00020 0.00027 -0.00008 0.00028 0.00019 0.00015 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00003 -0.00000 -0.00000 0.00005 -0.00000 -0.00003 -0.00001 0.00005 -0.00012 0.00002 -0.00016 -0.00003 -0.00000 -0.00007 -0.00039 -0.00010 -0.00043 -0.00004 0.00015 0.00017 0.00037 0.00009 0.00031 -0.00015 0.00007 0.00001 -0.00006 0.00002 0.00008 -0.00014 -0.00008 -0.00013 -0.00019 0.00009 0.00004 0.00008 0.00009 0.00002 0.00002 -0.00004 -0.00003 0.00002 0.00002 0.00004 0.00001 0.00003 -0.00000 -0.00174 -0.00088 -0.00173 -0.00087 -0.00003 0.00000 -0.00003 -0.00000 0.00010 -0.00024 0.00032 -0.00002 0.00001 -0.00008 -0.00033 -0.00042 0.00014 0.00045 0.00023 0.00055 -0.00005 0.00005 -0.00040 -0.00030 0.00060 0.00060 0.00063 -0.00024 -0.00024 -0.00020 0.00056 0.00055 0.00057 0.00144 0.00143 0.00145 2.64240 2.56851 2.64485 2.74132 2.62953 2.59461 2.63137 2.63730 2.65022 2.61296 2.04688 2.64437 2.64223 2.64713 2.04871 2.04470 2.04933 2.62838 2.04763 2.63448 2.65987 2.05050 2.90340 2.25565 2.26081 2.75801 2.73896 2.08069 2.06330 2.05467 2.06249 2.08303 2.06256 1.93761 2.16840 2.17717 1.84678 2.07967 2.35673 1.86300 1.83302 2.34917 2.10053 1.94431 2.17665 2.16189 2.04570 2.11738 2.12007 1.99587 2.12348 2.16292 2.12461 2.09057 2.06797 2.13767 2.08200 2.06350 2.10455 2.07399 2.10465 2.08932 2.10388 2.08998 2.14398 2.07880 2.06041 1.99645 2.16380 2.12293 2.11802 2.07477 2.09038 2.03601 2.03772 1.96200 1.94693 1.90031 1.93453 1.89277 1.90140 1.88648 1.89283 1.97357 1.92635 1.88475 1.88541 1.89856 0.00134 -3.13745 -3.14087 0.00353 -0.00697 3.13524 -0.00329 3.13368 3.13760 -0.00862 0.00472 -3.10244 -3.14034 0.03568 3.13991 -0.00169 0.00214 -3.13946 0.01026 3.12489 -0.00930 -3.12421 3.10388 -0.01102 3.10354 -0.02847 0.00049 -3.13152 -3.10180 -0.00440 0.00956 3.10697 0.01056 -3.14022 -3.14063 -0.00823 0.00181 -3.13637 -3.09445 0.05055 0.93459 -2.95828 -2.25553 0.13479 -0.01207 3.12615 3.13860 -0.00637 -3.14157 -0.00001 0.00001 3.14158 0.00010 -3.14059 -3.14152 0.00098 0.00145 -3.13564 -3.14104 0.00506 -0.00844 3.13696 3.12820 -0.00958 1.28061 -2.91438 -0.84147 -1.14107 0.94713 3.02003 2.96768 -1.22570 0.90546 -0.89458 1.19524 -2.95680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.004127 0.000884 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.656402e-08 0.000000 1.398338 0.000000 1.359118 2.272835 0.000000 2.272673 1.450661 2.284532 0.000000 2.192643 2.256279 1.372995 1.392463 0.000000 3.657114 2.625904 3.593592 1.395613 2.418726 0.000000 3.548706 3.617255 2.458650 2.466248 1.402420 2.879412 0.000000 4.557252 3.794581 4.094324 2.371634 2.731568 1.382717 2.454648 0.000000 4.240461 2.979269 4.450333 2.166179 3.407465 1.083165 3.962566 2.156123 0.000000 4.513303 4.169857 3.660514 2.758162 2.354482 2.431369 1.399294 1.400812 3.418056 0.000000 5.599092 4.732103 5.178295 3.363343 3.815234 2.139234 3.417013 1.084130 2.486698 2.141561 0.000000 5.536317 5.250573 4.579440 3.839433 3.349547 3.391571 2.147157 2.137068 4.286451 1.082020 2.429755 0.000000 2.405685 1.391451 3.569582 2.626199 3.638534 3.415334 4.973594 4.751741 3.325745 5.377697 5.539845 6.455996 0.000000 3.395704 2.155845 4.428410 2.971012 4.218990 3.313658 5.434564 4.696191 2.882882 5.573076 5.309375 6.618171 1.084465 0.000000 2.743452 2.395286 4.093276 3.817505 4.564628 4.767537 5.960440 6.070061 4.715676 6.561947 6.903023 7.643486 1.390905 2.155386 0.000000 3.826903 3.379376 5.176412 4.744893 5.600564 5.540568 6.986129 6.891384 5.311498 7.502722 7.643558 8.583788 2.145304 2.479644 1.083553 0.000000 2.359440 2.770423 3.653226 4.184847 4.515750 5.387764 5.897085 6.552599 5.585003 6.761929 7.502065 7.817284 2.418415 3.403439 1.394049 2.148644 0.000000 1.399634 2.473194 2.444263 3.630276 3.548263 4.986944 4.847599 5.949780 5.450424 5.892465 6.981702 6.896441 2.864312 3.948768 2.460268 3.431044 1.407539 0.000000 3.348375 3.855386 4.563192 5.267428 5.535166 6.470458 6.896063 7.636347 6.637774 7.815206 8.586854 8.861349 3.393498 4.289193 2.143101 2.459766 1.085094 2.143486 0.000000 2.592924 3.895889 3.036899 4.840942 4.377402 6.234800 5.460991 7.018808 6.826712 6.697192 8.089710 7.601771 4.400687 5.485106 3.868564 4.719777 2.571204 1.536508 2.746117 0.000000 4.238274 4.678282 2.918853 3.739741 2.445499 4.276881 1.398297 3.752077 5.359933 2.469335 4.608894 2.718338 6.068667 6.657591 6.883893 7.950123 6.570279 5.337136 7.472885 5.570294 0.000000 4.290295 5.003388 2.986762 4.345547 3.009619 5.109670 2.432173 4.781112 6.165318 3.604434 5.681244 3.891021 6.358922 7.071884 6.981277 8.054761 6.468752 5.156221 7.265826 5.113120 1.459508 0.000000 4.871177 5.435782 3.672565 4.693140 3.506132 5.298046 2.842787 4.875418 6.316667 3.739891 5.679158 3.905113 6.749880 7.384829 7.433553 8.478771 7.009689 5.771468 7.820959 5.807778 2.126732 1.101050 0.000000 5.045213 5.899750 3.738541 5.318126 3.942600 6.108795 3.331423 5.730748 7.175288 4.477435 6.601670 4.623019 7.247418 8.014679 7.768975 8.847582 7.121729 5.748796 7.833042 5.441557 2.086528 1.091854 1.779136 0.000000 3.439166 4.328221 2.232539 3.959226 2.674192 4.960033 2.649599 4.932831 5.960615 3.967331 5.929429 4.497933 5.625624 6.432816 6.103864 7.172223 5.492088 4.165680 6.243706 4.076540 2.107487 1.087292 1.780962 1.763928 0.000000 5.652549 5.979751 4.350677 4.882758 3.728707 5.109487 2.424851 4.235401 6.164187 2.839564 4.837226 2.502201 7.355819 7.847811 8.251880 9.305261 7.993130 6.770603 8.903767 6.964018 1.449405 2.417348 2.745767 2.615517 3.359398 0.000000 6.206330 6.721179 4.859406 5.752106 4.496100 6.112208 3.324702 5.304095 7.178830 3.912075 5.922229 3.579734 8.108975 8.686950 8.891758 9.963471 8.485034 7.184255 9.322627 7.151034 2.072045 2.583609 3.002581 2.303062 3.563564 1.091433 0.000000 6.210349 6.419158 4.949169 5.229840 4.192810 5.280680 2.834726 4.267267 6.295819 2.915931 4.722284 2.333157 7.771452 8.185552 8.738290 9.773787 8.560045 7.378891 9.497302 7.639672 2.137360 2.790053 2.667620 3.095553 3.796268 1.102296 1.774644 0.000000 5.937400 6.116824 4.718798 4.944595 3.953202 4.992636 2.659283 4.021120 5.992760 2.730929 4.499812 2.267136 7.448035 7.854138 8.415366 9.439534 8.260850 7.110213 9.201620 7.418314 2.096018 3.357642 3.770106 3.571639 4.175688 1.091452 1.766301 1.783528 0.000000 2.943261 4.340664 2.822830 4.973182 4.186469 6.348575 5.023350 6.915476 7.092013 6.362474 7.999485 7.158905 5.133116 6.201692 4.842541 5.774426 3.647515 2.386305 3.932303 1.193547 4.853855 4.262967 5.024597 4.428147 3.275355 6.178462 6.232770 6.881249 6.710530 0.000000 3.642060 4.831970 4.224696 5.914585 5.550547 7.297189 6.656523 8.153660 7.806801 7.882285 9.215126 8.795833 5.077968 6.141036 4.249906 4.896511 2.856329 2.359372 2.548182 1.196356 6.744210 6.224624 6.894545 6.475478 5.181589 8.122909 8.256165 8.806119 8.580773 2.067363 0.000000 0.8968731 0.3591156 0.2612263 1 -696.668724354 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.51D-14 1.04D-09 XBig12= 1.27D+02 4.27D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.51D-14 1.04D-09 XBig12= 2.02D+01 9.36D-01. 93 vectors produced by pass 2 Test12= 2.51D-14 1.04D-09 XBig12= 6.35D-01 1.29D-01. 93 vectors produced by pass 3 Test12= 2.51D-14 1.04D-09 XBig12= 6.12D-03 8.82D-03. 93 vectors produced by pass 4 Test12= 2.51D-14 1.04D-09 XBig12= 6.08D-05 6.15D-04. 93 vectors produced by pass 5 Test12= 2.51D-14 1.04D-09 XBig12= 4.30D-07 4.69D-05. 91 vectors produced by pass 6 Test12= 2.51D-14 1.04D-09 XBig12= 2.87D-09 4.48D-06. 44 vectors produced by pass 7 Test12= 2.51D-14 1.04D-09 XBig12= 1.87D-11 3.12D-07. 3 vectors produced by pass 8 Test12= 2.51D-14 1.04D-09 XBig12= 1.19D-13 2.00D-08. 1 vectors produced by pass 9 Test12= 2.51D-14 1.04D-09 XBig12= 7.28D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 697 with 96 vectors. Isotropic polarizability for W= 0.000000 226.08 Bohr**3. 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0.04456 -0.02470 0.00823 0.01249 0.00522 1.10445 0.88467 0.17713 0.22324 0.23407 0.75967 0.44147 0.51344 0.52723 0.46146 0.30454 0.19434 0.23852 0.09656 0.02556 -0.18780 0.21396 0.01616 0.00772 0.01657 0.01041 0.00929 0.27128 0.49469 0.02751 -0.01563 0.00535 0.00501 0.01431 1.10437 0.88475 0.18521 0.22112 0.23440 0.75132 0.45995 0.50800 0.52659 0.44536 0.34421 0.23354 0.20250 0.08979 0.01180 -0.02625 0.05727 0.01349 0.00967 0.01942 0.00717 0.00717 0.27207 0.49288 0.02145 -0.04631 0.00666 0.00861 0.00946 1.10452 0.88465 0.17229 0.21753 0.23912 0.76373 0.43038 0.50380 0.53589 0.46081 0.33076 0.28278 0.14331 -0.10053 0.04053 0.10756 0.03232 0.01896 0.01332 0.01663 0.00517 0.00647 1.10436 0.88481 0.18195 0.21316 0.24486 0.74596 0.46132 0.50265 0.56412 0.47792 0.35550 0.21957 0.17984 0.07643 -0.05683 -0.12537 -0.23813 0.01470 0.00599 0.01567 0.00950 0.00925 0.27262 0.48770 0.02673 -0.06687 0.00720 0.01234 0.00477 1.13284 0.85389 0.06011 0.17773 0.21670 0.67499 0.13622 0.35520 0.43247 0.47954 0.08931 0.23092 0.13544 0.10724 0.00415 0.02323 0.01347 0.01759 0.01183 0.01919 0.00338 0.00519 1.09531 0.89604 0.25821 0.29584 0.24022 0.83755 0.59822 0.65910 0.56550 0.70344 0.39505 0.50382 0.32618 -0.28763 -0.03999 -0.09186 -0.07584 0.01032 0.00823 0.00496 0.00620 0.00528 1.10436 0.88494 0.19658 0.22803 0.21180 0.73657 0.48152 0.53495 0.50622 0.50820 0.21670 0.36177 0.28988 0.13743 -0.00880 -0.00185 0.00220 0.01713 0.01393 0.00394 0.00948 0.02015 0.27173 0.48520 0.06419 -0.01418 0.00682 0.00971 0.00414 0.27333 0.48413 0.06062 -0.00677 0.00397 0.00517 0.01236 0.27259 0.46670 0.04743 0.03644 0.00621 0.01228 0.00506 1.10435 0.88492 0.21220 0.20066 0.22438 0.73749 0.50700 0.49015 0.52777 0.49095 0.27681 0.23165 0.35794 0.06846 -0.02354 -0.01698 0.04034 0.01550 0.00900 0.00606 0.02046 0.01510 0.27306 0.48084 0.05049 -0.00892 0.00459 0.00394 0.01299 0.27170 0.48050 0.06422 0.00076 0.00521 0.01074 0.00489 0.27297 0.47782 0.05836 0.00389 0.01120 0.00388 0.00660 0.26345 0.55440 0.18296 0.01018 0.00160 0.00516 0.00717 0.26324 0.55822 0.18279 -0.03780 0.00247 0.00841 0.00292 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C O C C C C C H C H H C H C H C C H B N C H H H C H H H H H -1.368357 1.236982 0.028339 1.371577 -1.243700 -0.374744 -0.429874 -0.378005 0.174547 0.415362 0.237321 0.195670 -0.272655 0.197484 -0.290854 0.235186 -0.209993 0.152779 0.255521 -0.180607 0.085846 -0.455126 0.172395 0.167193 0.153271 -0.380683 0.182996 0.162006 0.165291 -0.024919 0.019750 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 13 15 17 18 20 21 22 26 C C O C C C C C C C C C C B N C C -1.368357 1.236982 0.028339 1.371577 -1.243700 -0.200197 -0.429874 -0.140684 0.611032 -0.075171 -0.055668 0.045529 0.152779 -0.185777 0.085846 0.037734 0.129610 0.00000 156.303 -73.094 262.688 2.714 8.378 259.248 155.506 -50.384 227.422 1.332 2.277 246.692 -9.1972 -3.6319 -0.0006 -0.0006 0.0004 5.9171 64.5511 66.4760 100.3337 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.5265 66.4612 100.3332 124.9651 145.1700 184.1653 206.5847 232.2221 266.8615 287.7930 300.1687 311.4204 315.4861 341.5058 372.1664 384.8841 482.6578 493.7807 509.5733 568.0483 573.4220 587.7398 597.9201 617.7691 636.2950 707.6653 755.7671 781.1960 792.4062 800.4972 820.5665 841.0870 866.4200 895.5244 899.2227 950.9378 960.3644 990.3860 1006.0175 1014.6012 1038.1901 1083.6656 1097.3944 1099.0466 1125.6960 1157.2742 1175.6691 1187.1590 1192.9428 1213.6982 1231.5245 1242.7007 1267.2723 1291.2211 1306.8516 1336.4516 1363.6259 1385.5445 1392.6592 1445.8966 1452.2001 1470.5549 1479.2320 1490.3431 1501.6579 1504.6856 1520.8416 1529.9464 1553.3849 1643.3890 1664.6545 1672.0444 1690.1669 2569.0326 2650.1727 2970.0458 2981.9440 3092.7800 3101.6361 3138.9016 3174.6012 3189.1104 3194.6404 3198.9141 3214.4047 3215.2509 3226.9979 2.9214 3.5423 4.5416 3.6227 2.7884 1.6059 1.7579 2.8390 2.2628 1.3764 2.3158 1.8149 4.4836 2.8786 3.6863 2.9477 3.7864 3.9665 5.2159 3.7638 3.8493 4.0814 6.3447 4.8354 4.6523 7.0171 1.7116 2.6485 5.8385 2.0002 2.4318 1.6709 5.8663 4.6194 1.4361 3.9755 1.3631 1.3018 1.3617 1.4208 2.9790 1.4391 2.0640 1.8635 1.2651 2.2354 1.4417 1.2544 1.2659 2.7585 1.7757 2.3780 2.5502 3.2588 2.2376 2.1534 7.2351 4.2286 3.3076 1.5778 1.9467 1.9196 1.4281 1.0420 1.1222 1.0456 1.1865 2.9123 2.9274 7.0280 7.5749 7.0521 8.5759 1.0558 1.1269 1.0560 1.0564 1.0773 1.0830 1.1043 1.0993 1.0878 1.0875 1.0914 1.0948 1.0973 1.0934 0.0072 0.0092 0.0269 0.0333 0.0346 0.0321 0.0442 0.0902 0.0949 0.0672 0.1229 0.1037 0.2629 0.1978 0.3008 0.2573 0.5197 0.5698 0.7980 0.7156 0.7457 0.8307 1.3364 1.0873 1.1098 2.0704 0.5760 0.9523 2.1600 0.7552 0.9647 0.6964 2.5946 2.1827 0.6842 2.1181 0.7407 0.7523 0.8120 0.8617 1.8918 0.9957 1.4645 1.3262 0.9445 1.7639 1.1741 1.0416 1.0614 2.3941 1.5868 2.1637 2.4130 3.2012 2.2515 2.2661 7.9266 4.7829 3.7796 1.9434 2.4188 2.4458 1.8412 1.3637 1.4909 1.3948 1.6170 4.0165 4.1619 11.1831 12.3673 11.6162 14.4341 4.1057 4.6634 5.4882 5.5343 6.0715 6.1387 6.4103 6.5277 6.5181 6.5389 6.5802 6.6646 6.6838 6.7083 1.2809 1.8570 2.8383 2.3942 0.7792 0.4410 0.5059 0.9465 4.4850 0.2368 0.5967 2.0244 1.8791 0.5812 2.5217 1.6371 1.2473 0.2997 13.0059 1.0200 3.0947 3.0229 17.2963 3.1871 4.8640 1.1679 34.2359 39.6886 16.4810 82.3004 2.8072 29.6142 12.6123 12.0820 0.6168 21.5196 2.3578 0.4617 19.8095 26.1670 57.1944 22.8030 7.5115 27.4154 4.0759 56.8036 29.8929 17.1342 9.7946 202.5482 133.7547 24.7198 43.6877 34.3616 182.5861 18.1571 14.0737 30.3715 82.8580 53.1808 69.7583 27.4284 24.9369 17.1591 13.1184 25.8143 16.3831 48.8412 151.2501 31.3932 125.8363 80.0892 47.2910 261.2330 149.3735 97.4283 139.5942 35.5933 40.1180 23.6189 3.4242 1.2642 8.1371 7.7130 10.2300 26.4442 8.1706 0.04 0.02 -0.00 0.03 0.01 -0.00 0.07 0.04 -0.00 0.06 0.03 -0.00 0.07 0.03 -0.00 0.04 0.03 0.00 0.03 0.01 -0.00 0.02 0.01 0.01 0.04 0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 -0.02 0.02 -0.02 -0.02 -0.00 -0.03 -0.02 -0.00 -0.08 -0.05 0.00 -0.13 -0.07 0.00 -0.08 -0.04 0.00 -0.02 -0.01 0.00 -0.13 -0.07 0.00 -0.04 -0.02 0.00 0.02 -0.04 0.01 0.08 0.20 -0.06 -0.11 0.34 -0.08 0.15 0.12 -0.04 0.26 0.32 -0.10 -0.18 -0.20 0.04 -0.19 -0.28 0.03 -0.35 -0.11 0.10 -0.16 -0.35 0.01 0.00 -0.00 0.00 -0.10 -0.05 -0.00 0.03 0.01 -0.00 -0.03 -0.01 -0.00 0.07 0.03 -0.00 0.02 0.01 -0.00 0.05 0.03 -0.00 0.05 0.02 -0.01 0.04 0.02 -0.00 0.09 0.04 -0.01 0.03 0.01 -0.01 0.08 0.04 -0.01 0.12 0.06 -0.01 0.09 0.05 -0.01 -0.13 -0.07 -0.00 -0.19 -0.09 -0.00 -0.16 -0.08 -0.01 -0.25 -0.12 -0.01 -0.06 -0.03 -0.01 0.05 0.02 -0.01 -0.06 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